IFLAB-ZINC01687032

MMsINC code: MMs01985251

• Type: Neutral
• Formula: C₉H₇NO₅
• SMILES: OC(=O)C(=O)Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1/C9H7NO5/c11-8(9(12)13)5-6-3-1-2-4-7(6)10(14)15/h1-4H,5H2,(H,12,13)

Potential Energy
Epot(MMFF94)=64.1332 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 209.157 g/mol
• logS: -2.53733
• SlogP: 0.79097
• Reactive groups: 0

Topological Properties

• Globularity: 0.0932668
• Sterimol/B1: 2.42802
• Sterimol/B2: 3.08316
• Sterimol/B3: 3.09642
• Sterimol/B4: 6.50775
• Sterimol/L: 12.045

Surface and Volume Properties

• Accessible surface: 373.087
• Positive charged surface: 168.033
• Negative charged surface: 205.054
• Volume: 173
• Hydrophobic surface: 182.307
• Hydrophilic surface: 190.78

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1